[1-(4-nitrobenzyl)quinolinium][Ni(2-thioxo-1,3-dithiole-4,5-dithiolate)2]*acetone C3H6O*C6NiS10(1-)*C16H13N2O2(1+), α, high temperature, triclinic | 1190623-89-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: [1-(4-nitrobenzyl)quinolinium][Ni(2-thioxo-1,3-dithiole-4,5-dithiolate)2]*acetone C3H6O*C6NiS10(1-)*C16H13N2O2(1+), α, high temperature, triclinic
• 英文别名: [NO2bzql][Ni(dmit)2]*Me2CO；[1-(4-nitrobenzyl)quinolinium][Ni(2-thioxo-1,3-dithiole-4,5-dithiolate)2]*acetone；nickel(3+);1-[(4-nitrophenyl)methyl]quinolin-1-ium;propan-2-one;2-sulfanylidene-1,3-dithiole-4,5-dithiolate
• CAS: 1190623-89-2
• 化学式: C₃H₆O*C₆NiS₁₀*C₁₆H₁₃N₂O₂
• 分子量: 774.787
• InChiKey: IIDYQSPIBUHWCG-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  8.38
• 重原子数：
  41
• 可旋转键数：
  2
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  236
• 氢给体数：
  0
• 氢受体数：
  13

反应信息

• 作为反应物：
  描述：

  [1-(4-nitrobenzyl)quinolinium][Ni(2-thioxo-1,3-dithiole-4,5-dithiolate)2]*acetone C3H6O*C6NiS10(1-)*C16H13N2O2(1+), α, high temperature, triclinic 以 neat (no solvent, solid phase) 为溶剂， 生成 [1-(4-nitrobenzyl)quinolinium][Ni(2-thioxo-1,3-dithiole-4,5-dithiolate)2] C6NiS10(1-)*C16H13N2O2(1+), α, high temperature
  参考文献：
  名称：

  Observation of Magnetic Bistability in Polymorphs of the [Ni(dmit)₂]⁻ Complexes

  摘要：

  Four ion-pair complexes of [Ni(dmit)(2)](-) with [NO(2)bzql](+) have been obtained, which belong to two kinds of polymorph forms, [NO(2)bzql][Ni(dmit)(2)] (1 alpha and 1 beta) and [NO(2)bzql][Ni(dmit)(2)]center dot CH3COCH3 (2 alpha and 2 beta) (where dmit = 2-thioxo-1,3-dithiole-4,5-dithiolate and [NO(2)bzql](+) = 1-(4-nitrobenzyl)quinolinium). Though 1 alpha, 2 alpha, and 2 beta all show anionic dimerization structures at room temperature, they have different anionic and cationic arrangement fashions, which give rise to different magnetic behaviors for these polymorphs or pseudo-polymorphs. Compounds 1 alpha, 1 beta, and 2 alpha exhibit magnetic bistabilities. In particular, 1 alpha has a hysteretic loop at similar to 55 K, while 2 beta does not display a spin transition in the 2-300 K range. On the basis of the crystal structure data of 2 alpha in high-and low-temperature phases, the magnetic coupling feature within the [Ni(dmit)(2)](-) spin dimer was explored with the broken-symmetry approach at the UBPW91/LANL2DZ level; combined with the experimental data and theoretical analyses, the relationship between the magnetic coupling nature and the stacking pattern of [Ni(dmit)(2)](-) anions as well as the origin of the phase interconversion are discussed.

  DOI：

  10.1021/ic900090e
• 作为产物：
  描述：

  丙酮 、 nickel(II) chloride hexahydrate 、 4,5-bis(benzylthio)-1,3-dithiole-2-thione 、 1-(4-nitrobenzyl)quinolinium chloride 在 Na 、 I₂ 作用下， 以 甲醇 为溶剂， 生成 [1-(4-nitrobenzyl)quinolinium][Ni(2-thioxo-1,3-dithiole-4,5-dithiolate)2]*acetone C3H6O*C6NiS10(1-)*C16H13N2O2(1+), α, high temperature, triclinic
  参考文献：
  名称：

  Observation of Magnetic Bistability in Polymorphs of the [Ni(dmit)₂]⁻ Complexes

  摘要：

  Four ion-pair complexes of [Ni(dmit)(2)](-) with [NO(2)bzql](+) have been obtained, which belong to two kinds of polymorph forms, [NO(2)bzql][Ni(dmit)(2)] (1 alpha and 1 beta) and [NO(2)bzql][Ni(dmit)(2)]center dot CH3COCH3 (2 alpha and 2 beta) (where dmit = 2-thioxo-1,3-dithiole-4,5-dithiolate and [NO(2)bzql](+) = 1-(4-nitrobenzyl)quinolinium). Though 1 alpha, 2 alpha, and 2 beta all show anionic dimerization structures at room temperature, they have different anionic and cationic arrangement fashions, which give rise to different magnetic behaviors for these polymorphs or pseudo-polymorphs. Compounds 1 alpha, 1 beta, and 2 alpha exhibit magnetic bistabilities. In particular, 1 alpha has a hysteretic loop at similar to 55 K, while 2 beta does not display a spin transition in the 2-300 K range. On the basis of the crystal structure data of 2 alpha in high-and low-temperature phases, the magnetic coupling feature within the [Ni(dmit)(2)](-) spin dimer was explored with the broken-symmetry approach at the UBPW91/LANL2DZ level; combined with the experimental data and theoretical analyses, the relationship between the magnetic coupling nature and the stacking pattern of [Ni(dmit)(2)](-) anions as well as the origin of the phase interconversion are discussed.

  DOI：

  10.1021/ic900090e